CID 118402

Isostearoyl chloride

Structural Information

Molecular Formula

C₁₈H₃₅ClO

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)Cl

InChI

InChI=1S/C18H35ClO/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3

InChIKey

LFDKQJVNMJFNGG-UHFFFAOYSA-N

Compound name

16-methylheptadecanoyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 449
Patents: 302.23764 Da
Monoisotopic Mass: 8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.244916	181.9
[M+Na]+	325.226858	184.9
[M-H]-	301.230364	180.1
[M+NH4]+	320.271463	198.1
[M+K]+	341.200798	179.9
[M+H-H2O]+	285.234900	176.3
[M+HCOO]-	347.235841	195.7
[M+CH3COO]-	361.251491	209.7
[M+Na-2H]-	323.212306	179.6
[M]+	302.23709142	189.1
[M]-	302.23818858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe